3-Chloro-4-methylsulfonylaniline

Base Information

• Chemical Name: 3-Chloro-4-methylsulfonylaniline
• CAS No.: 23153-12-0
• Molecular Formula: C7H8ClNO2S
• Molecular Weight: 205.665
• Hs Code.: 2921420090
• European Community (EC) Number: 674-716-2
• DSSTox Substance ID: DTXSID70445707
• Wikidata: Q72455247
• ChEMBL ID: CHEMBL4932797
• Mol file: 23153-12-0.mol

Synonyms:23153-12-0;3-Chloro-4-methylsulfonylaniline;3-chloro-4-(methylsulfonyl)aniline;3-chloro-4-methanesulfonylaniline;3-Chloro-4-methanesulfonyl-aniline;Benzenamine, 3-chloro-4-(methylsulfonyl)-;3-chloro-4-(methylsulphonyl)aniline;MFCD08692449;3-Chloro-4-(methylsulfonyl)phenylamine;3-chloro-4-(methylsulfonyl)benzenamine;SCHEMBL282188;CHEMBL4932797;DTXSID70445707;VBEZMRJLMPYKBT-UHFFFAOYSA-N;AMY20270;3-Chloro-4-methanesulfonyl-phenylam;AKOS000167280;AC-2449;SB35747;AS-31182;SY001235;BB 0237008;CS-0130316;FT-0678150;EN300-68422;A878319;Z317047104

Chemical Property of 3-Chloro-4-methylsulfonylaniline

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 170-171°C
• Refractive Index: 1.584
• Boiling Point: 423.015 °C at 760 mmHg
• PKA: 0.29±0.10(Predicted)
• Flash Point: 209.632 °C
• PSA: 68.54000
• Density: 1.414g/cm³
• LogP: 2.98770
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.9964274
• Heavy Atom Count: 12
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

3-Chloro-4-methylsulfonylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=C(C=C(C=C1)N)Cl

Technology Process of 3-Chloro-4-methylsulfonylaniline

There total 4 articles about 3-Chloro-4-methylsulfonylaniline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

→ 3-chloro-4-(methylsulfonyl)aniline (23153-12-0)

Guidance literature:

Reference yield:

2-chloro-4-nitrophenyl methyl sulfone (91842-77-2) → 3-chloro-4-(methylsulfonyl)aniline (23153-12-0)

Guidance literature:

With hydrogen; nickel; In methanol; at 25 ℃; for 6h; under 258.6 Torr;

DOI:10.1021/jm970036a

Reference yield:

3-chloro-4-fluoronitrobenzene (350-30-1) → 3-chloro-4-(methylsulfonyl)aniline (23153-12-0)

Guidance literature:

Multi-step reaction with 3 steps

1: dimethylformamide / 18 h / 90 °C

2: 3-chloroperoxybenzoic acid / CH₂Cl₂ / 3 h

3: H₂ / Raney-Ni / methanol / 6 h / 25 °C / 258.6 Torr

With hydrogen; 3-chloro-benzenecarboperoxoic acid; nickel; In methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm970036a

upstream raw materials:

2-chloro-4-nitrophenyl methyl sulfone

3-chloro-4-fluoronitrobenzene

2-chloro-1-(methylsulfanyl)-4-nitrobenzene

Refernces

• 1、 Khanna, Ish K.,Weier, Richard M.,Yu, Yi,Collins, Paul W.,Miyashiro, Julie M.,Koboldt, Carol M.,Veenhuizen, Amy W.,Currie, Jerry L.,Seibert, Karen,Isakson, Peter C.. "1,2-Diarylpyrroles as potent and selective inhibitors of cyclooxygenase- 2". . p. 1619 - 1633. Retrieved 2007/10/03.